1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C23H31N5S — CID 111771608

IUPAC1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1cccc(N2CC=CC2)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H31N5S/c1-24-23(25-17-19-8-6-9-20(16-19)27-11-2-3-12-27)26-18-21(22-10-7-15-29-22)28-13-4-5-14-28/h2-3,6-10,15-16,21H,4-5,11-14,17-18H2,1H3,(H2,24,25,26)
InChIKeyFMLXVWGBBZKYTD-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.63
Rot. Bonds7

About 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111771608) has the molecular formula C23H31N5S and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111771608
Molecular FormulaC23H31N5S
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Name1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1cccc(N2CC=CC2)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H31N5S/c1-24-23(25-17-19-8-6-9-20(16-19)27-11-2-3-12-27)26-18-21(22-10-7-15-29-22)28-13-4-5-14-28/h2-3,6-10,15-16,21H,4-5,11-14,17-18H2,1H3,(H2,24,25,26)
InChIKeyFMLXVWGBBZKYTD-UHFFFAOYSA-N
XLogP3.63
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774601
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011892
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011857
3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111011665
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775484
2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011469
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111011581
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111011642
1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111770604
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111771608) is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1cccc(N2CC=CC2)c1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is FMLXVWGBBZKYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5S/c1-24-23(25-17-19-8-6-9-20(16-19)27-11-2-3-12-27)26-18-21(22-10-7-15-29-22)28-13-4-5-14-28/h2-3,6-10,15-16,21H,4-5,11-14,17-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 409.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111771608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).